Structural and Electronic Instabilities in Polyacenes: Density Matrix Renormalization Group Study of a Long--Range Interacting Model

Details Structural and Electronic Instabilities in Polyacenes: Density Matrix Renormalization Group Study of a Long--Range Interacting Model Structural and Electronic Instabilities in Polyacenes: Density Matrix Renormalization Group Study of a Long--Range Interacting Model

2001-10-08

arxiv.org/abs/cond-mat/0110136v1

Physics

Condensed Matter

Strongly Correlated Electrons

31 pages, latex, 13 figures

Scientific paper

10.1103/PhysRevB.65.155204

We have carried out Density Matrix Renormalization Group (DMRG) calculations on the ground state of long polyacene oligomers within a Pariser-Parr-Pople (PPP) Hamiltonian. The PPP model includes long-range electron correlations which are required for physically realistic modeling of conjugated polymers. We have obtained the ground state energy as a function of the dimerization $\delta$ and various correlation functions and structure factors for $\delta=0$. From energetics, we find that while the nature of the Peierls' instabilityin polyacene is conditional and strong electron correlations enhance the dimerization. The {\it cis} form of the distortion is favoured over the {\it trans} form. However, from the analysis of correlation functions and associated structure factors, we find that polyacene is not susceptible to the formation of a bond order wave (BOW), spin density wave (SDW) or a charge density wave (CDW) in the ground state.

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